19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C26H29FN2O3 — CID 16722840

About 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722840) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 16722840
• Molecular Formula: C26H29FN2O3
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.22
• IUPAC Name: 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: COc1ccc2c(c1)NC(C)CCn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C26H29FN2O3/c1-15-11-12-29-23-13-16(26(30)31)7-9-20(23)24(18-5-3-4-6-21(18)27)25(29)19-10-8-17(32-2)14-22(19)28-15/h7-10,13-15,18,21,28H,3-6,11-12H2,1-2H3,(H,30,31)/t15?,18?,21-/m0/s1
• InChIKey: KSFRANDEARSMCK-RVAKQSJFSA-N
• XLogP: 6.21
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722840) is 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is COc1ccc2c(c1)NC(C)CCn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21.

What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is KSFRANDEARSMCK-RVAKQSJFSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-15-11-12-29-23-13-16(26(30)31)7-9-20(23)24(18-5-3-4-6-21(18)27)25(29)19-10-8-17(32-2)14-22(19)28-15/h7-10,13-15,18,21,28H,3-6,11-12H2,1-2H3,(H,30,31)/t15?,18?,21-/m0/s1.

What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).